N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide

C17H23BrN2O4 — CID 119738672

IUPACN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide
SMILESCOC1(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)CCNCC1
InChIInChI=1S/C17H23BrN2O4/c1-11(20-16(21)17(22-2)3-5-19-6-4-17)12-9-14-15(10-13(12)18)24-8-7-23-14/h9-11,19H,3-8H2,1-2H3,(H,20,21)
InChIKeyGMYKESGQVVRUJM-UHFFFAOYSA-N
MW399.29 g/mol
LogP2.17
Rot. Bonds4

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide (PubChem CID 119738672) has the molecular formula C17H23BrN2O4 and a molecular weight of 399.29 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide
PubChem CID119738672
Molecular FormulaC17H23BrN2O4
Molecular Weight399.29 g/mol
Exact Mass398.08
IUPAC NameN-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide
SMILESCOC1(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)CCNCC1
InChIInChI=1S/C17H23BrN2O4/c1-11(20-16(21)17(22-2)3-5-19-6-4-17)12-9-14-15(10-13(12)18)24-8-7-23-14/h9-11,19H,3-8H2,1-2H3,(H,20,21)
InChIKeyGMYKESGQVVRUJM-UHFFFAOYSA-N
XLogP2.17
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide?
The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide (CID 119738672) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide?
The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide is COC1(C(=O)NC(C)c2cc3c(cc2Br)OCCO3)CCNCC1.
What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide?
The InChIKey is GMYKESGQVVRUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O4/c1-11(20-16(21)17(22-2)3-5-19-6-4-17)12-9-14-15(10-13(12)18)24-8-7-23-14/h9-11,19H,3-8H2,1-2H3,(H,20,21).
What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide?
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide has a molecular weight of 399.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-methoxypiperidine-4-carboxamide is sourced from PubChem (CID 119738672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).